smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name O=C([O-])c1c(Cl)c(Cl)ccc1[N+](=O)[O-] ZINC000021985399 187253772 /nfs/dbraw/zinc/25/37/72/187253772.db2.gz MWFKWTVYKGMWEH-UHFFFAOYSA-N -1 0 236.010 2.600 40 5 BFBBRM O=C([O-])c1cc2ccc3ccccc3c2oc1=O ZINC000000349877 182560127 /nfs/dbraw/zinc/56/01/27/182560127.db2.gz HCZYKDRIXYWMQG-UHFFFAOYSA-N -1 0 240.214 2.644 40 5 BFBBRM O=C(c1ccc(O)cc1)c1ccccc1[N+](=O)[O-] ZINC000071245591 384743606 /nfs/dbraw/zinc/74/36/06/384743606.db2.gz VVSIPWIQRLVVEF-UHFFFAOYSA-N -1 0 243.218 2.531 40 5 BFBBRM Cc1c(Cl)ccc2c(=O)c([N+](=O)[O-])c[n-]c12 ZINC000256054021 344146986 /nfs/dbraw/zinc/14/69/86/344146986.db2.gz UQMYPRTUSSQQGV-UHFFFAOYSA-N -1 0 238.630 2.810 40 5 BFBBRM CC[C@H](C)c1cc([N+](=O)[O-])cc(C(=O)[O-])c1O ZINC000035181665 386572876 /nfs/dbraw/zinc/57/28/76/386572876.db2.gz PLXCUBDYRVBVIF-LURJTMIESA-N -1 0 239.227 2.512 40 5 BFBBRM O=C([O-])c1ccc(-c2ccccc2)cc1[N+](=O)[O-] ZINC000047212060 355367091 /nfs/dbraw/zinc/36/70/91/355367091.db2.gz WOVWEENDIKEWML-UHFFFAOYSA-N -1 0 243.218 2.960 40 5 BFBBRM O=[N+]([O-])c1cc(-c2ccc(O)cc2)ccc1[O-] ZINC000024718402 349855308 /nfs/dbraw/zinc/85/53/08/349855308.db2.gz RTMAIRQMOJFXRN-UHFFFAOYSA-N -1 0 231.207 2.673 40 5 BFBBRM Cc1c2ccc([O-])cc2oc2cc(=O)ccc1-2 ZINC000004582278 342749374 /nfs/dbraw/zinc/74/93/74/342749374.db2.gz SVRLBYNUPKWESW-UHFFFAOYSA-N -1 0 226.231 2.912 40 5 BFBBRM O=C([O-])c1cc(=O)c2ccc3ccccc3c2o1 ZINC000011567740 342841580 /nfs/dbraw/zinc/84/15/80/342841580.db2.gz HEVFZDFQEDIUBI-UHFFFAOYSA-N -1 0 240.214 2.644 40 5 BFBBRM O=[N+]([O-])c1cccc(C(F)(F)F)c1[S-] ZINC000075629634 384332828 /nfs/dbraw/zinc/33/28/28/384332828.db2.gz MSBLPDFGEHVKCZ-UHFFFAOYSA-N -1 0 223.175 2.902 40 5 BFBBRM Cc1ccc2c([N+](=O)[O-])ccc([S-])c2n1 ZINC000026460682 387377736 /nfs/dbraw/zinc/37/77/36/387377736.db2.gz PDGQCYBGUWDDML-UHFFFAOYSA-N -1 0 220.253 2.740 40 5 BFBBRM O=C([O-])c1cccc2c(=O)c3ccccc3oc12 ZINC000004537913 188276558 /nfs/dbraw/zinc/27/65/58/188276558.db2.gz OCRPZVVAUXUZID-UHFFFAOYSA-N -1 0 240.214 2.644 40 5 BFBBRM O=C([O-])CCCc1ccc([N+](=O)[O-])cc1Cl ZINC000001749466 182441749 /nfs/dbraw/zinc/44/17/49/182441749.db2.gz NWYKLYOAOAKROW-UHFFFAOYSA-N -1 0 243.646 2.656 40 5 BFBBRM Cc1cc(-c2cscn2)c([O-])c([N+](=O)[O-])c1 ZINC000073281074 384246572 /nfs/dbraw/zinc/24/65/72/384246572.db2.gz XQFUGTVAWCRUHU-UHFFFAOYSA-N -1 0 236.252 2.732 40 5 BFBBRM O=[N+]([O-])c1cc(C(F)(F)F)ccc1[S-] ZINC000000056704 344097748 /nfs/dbraw/zinc/09/77/48/344097748.db2.gz HUJMWBOFGAQSMR-UHFFFAOYSA-N -1 0 223.175 2.902 40 5 BFBBRM O=C([O-])c1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000005567098 346254935 /nfs/dbraw/zinc/25/49/35/346254935.db2.gz LKMJMYZOEGSMDN-UHFFFAOYSA-N -1 0 236.010 2.600 40 5 BFBBRM O=[N+]([O-])c1cc(Cl)cc2[n-]c(=S)oc21 ZINC000071981117 384912778 /nfs/dbraw/zinc/91/27/78/384912778.db2.gz MNXNEWOKLZIMFI-UHFFFAOYSA-N -1 0 230.632 2.678 40 5 BFBBRM CCCCNc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000019844820 168879299 /nfs/dbraw/zinc/87/92/99/168879299.db2.gz YUVASMCXRDPJTE-UHFFFAOYSA-N -1 0 238.243 2.505 40 5 BFBBRM O=C([O-])/C=C/c1ccc2ccccc2c1[N+](=O)[O-] ZINC000044201268 384522352 /nfs/dbraw/zinc/52/23/52/384522352.db2.gz UPWPYTZWXWYVHL-BQYQJAHWSA-N -1 0 243.218 2.846 40 5 BFBBRM O=C([O-])c1cccc([N+](=O)[O-])c1-c1ccccc1 ZINC000035572370 383862559 /nfs/dbraw/zinc/86/25/59/383862559.db2.gz CGVYXCSHRKEUQN-UHFFFAOYSA-N -1 0 243.218 2.960 40 5 BFBBRM CC[C@@H](C)c1cc([N+](=O)[O-])cc(C(=O)[O-])c1O ZINC000035181663 386572053 /nfs/dbraw/zinc/57/20/53/386572053.db2.gz PLXCUBDYRVBVIF-ZCFIWIBFSA-N -1 0 239.227 2.512 40 5 BFBBRM O=C([O-])c1cc([N+](=O)[O-])c2c3c(cccc31)CC2 ZINC000584906231 343481283 /nfs/dbraw/zinc/48/12/83/343481283.db2.gz HQGCYDIIAMPZDR-UHFFFAOYSA-N -1 0 243.218 2.545 40 5 BFBBRM Cc1c(Cl)cc([N+](=O)[O-])c([O-])c1Cl ZINC000006068989 355803192 /nfs/dbraw/zinc/80/31/92/355803192.db2.gz VMBRJHMTAZXHES-UHFFFAOYSA-N -1 0 222.027 2.916 40 5 BFBBRM O=[N+]([O-])c1ccc([O-])c(-c2ccccc2)c1 ZINC000084191264 384263813 /nfs/dbraw/zinc/26/38/13/384263813.db2.gz FIBBSIRCVZWBML-UHFFFAOYSA-N -1 0 215.208 2.967 40 5 BFBBRM Cc1c([O-])c2ccc3ccccc3c2oc1=O ZINC000103969950 384791930 /nfs/dbraw/zinc/79/19/30/384791930.db2.gz BDCDJTWOSVPTQQ-UHFFFAOYSA-N -1 0 226.231 2.960 40 5 BFBBRM O=[N+]([O-])c1cc(Br)ccc1[S-] ZINC000042389830 388092900 /nfs/dbraw/zinc/09/29/00/388092900.db2.gz AJQYWSYQGXVQBM-UHFFFAOYSA-N -1 0 234.074 2.646 40 5 BFBBRM Cc1ccc2nc3c(cccc3C(=O)[O-])nc2c1 ZINC000006745359 342781956 /nfs/dbraw/zinc/78/19/56/342781956.db2.gz YOZYLUDVFLLAAY-UHFFFAOYSA-N -1 0 238.246 2.790 40 5 BFBBRM CC(C)(C)Nc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000019844566 371192414 /nfs/dbraw/zinc/19/24/14/371192414.db2.gz ZODCDNLBRXJWPQ-UHFFFAOYSA-N -1 0 238.243 2.503 40 5 BFBBRM O=[N+]([O-])c1ccc([O-])c(Cl)c1Cl ZINC000032914721 342904130 /nfs/dbraw/zinc/90/41/30/342904130.db2.gz SANZGCKGKOUHJG-UHFFFAOYSA-N -1 0 208.000 2.607 40 5 BFBBRM O=[N+]([O-])c1c([S-])cccc1C(F)(F)F ZINC000075629633 384332758 /nfs/dbraw/zinc/33/27/58/384332758.db2.gz RYLMVYVDTOCLRR-UHFFFAOYSA-N -1 0 223.175 2.902 40 5 BFBBRM O=[N+]([O-])c1cccc(Cc2ccccc2)c1[O-] ZINC000057352721 388357391 /nfs/dbraw/zinc/35/73/91/388357391.db2.gz JVQHZDVKUVIABL-UHFFFAOYSA-N -1 0 229.235 2.891 40 5 BFBBRM CC[C@H](C)Nc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000019844599 171349466 /nfs/dbraw/zinc/34/94/66/171349466.db2.gz SJBHQRYWCGLSEQ-ZETCQYMHSA-N -1 0 238.243 2.503 40 5 BFBBRM CC[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C(=O)[O-] ZINC000019844598 354759623 /nfs/dbraw/zinc/75/96/23/354759623.db2.gz SJBHQRYWCGLSEQ-SSDOTTSWSA-N -1 0 238.243 2.503 40 5 BFBBRM O=C([O-])c1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000075629386 384050749 /nfs/dbraw/zinc/05/07/49/384050749.db2.gz UCVGAAAMGILBOD-UHFFFAOYSA-N -1 0 236.010 2.600 40 5 BFBBRM O=C([O-])C1CCC(c2ccc([N+](=O)[O-])cc2)CC1 ZINC000020198573 388757640 /nfs/dbraw/zinc/75/76/40/388757640.db2.gz ZUARBRLWEPUHQB-UHFFFAOYSA-N -1 0 249.266 2.953 40 5 BFBBRM O=[N+]([O-])c1ccc(C(F)(F)F)cc1[S-] ZINC000196060165 398209694 /nfs/dbraw/zinc/20/96/94/398209694.db2.gz WVDVTEDRGYZSQV-UHFFFAOYSA-N -1 0 223.175 2.902 40 5 BFBBRM Cc1cc(O)c(C(C)(C)C)cc1[N+](=O)[O-] ZINC000031273421 178196367 /nfs/dbraw/zinc/19/63/67/178196367.db2.gz LCIFJBVMAQCODX-UHFFFAOYSA-N -1 0 209.245 2.906 40 5 BFBBRM CC(C)c1ccc(/C=C/C(=O)[O-])cc1[N+](=O)[O-] ZINC000037430096 364028462 /nfs/dbraw/zinc/02/84/62/364028462.db2.gz MTWKJSPSNCQZPH-GQCTYLIASA-N -1 0 235.239 2.816 40 5 BFBBRM